2-N-[2-methoxy-5-methyl-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C30H38N8O3S — CID 167014315

About 2-N-[2-methoxy-5-methyl-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[2-methoxy-5-methyl-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 167014315) has the molecular formula C30H38N8O3S and a molecular weight of 590.75 g/mol. Its IUPAC name is 2-N-[2-methoxy-5-methyl-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-methoxy-5-methyl-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 167014315
• Molecular Formula: C30H38N8O3S
• Molecular Weight: 590.75 g/mol
• Exact Mass: 590.28
• IUPAC Name: 2-N-[2-methoxy-5-methyl-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2C[C@@H](C)N(C)[C@@H](C)C2)c(C)cc1Nc1nc(Nc2cccc3c2N(S(C)(=O)=O)CC3)c2cc[nH]c2n1
• InChI: InChI=1S/C30H38N8O3S/c1-18-14-24(26(41-5)15-25(18)37-16-19(2)36(4)20(3)17-37)33-30-34-28-22(10-12-31-28)29(35-30)32-23-9-7-8-21-11-13-38(27(21)23)42(6,39)40/h7-10,12,14-15,19-20H,11,13,16-17H2,1-6H3,(H3,31,32,33,34,35)/t19-,20+
• InChIKey: IXKAYRJCPXWXKM-BGYRXZFFSA-N
• XLogP: 4.61
• TPSA: 118.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.75
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-methoxy-5-methyl-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[2-methoxy-5-methyl-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 167014315) is 2-N-[2-methoxy-5-methyl-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[2-methoxy-5-methyl-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[2-methoxy-5-methyl-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(N2C[C@@H](C)N(C)[C@@H](C)C2)c(C)cc1Nc1nc(Nc2cccc3c2N(S(C)(=O)=O)CC3)c2cc[nH]c2n1.

What is the InChIKey of 2-N-[2-methoxy-5-methyl-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is IXKAYRJCPXWXKM-BGYRXZFFSA-N. The full InChI is InChI=1S/C30H38N8O3S/c1-18-14-24(26(41-5)15-25(18)37-16-19(2)36(4)20(3)17-37)33-30-34-28-22(10-12-31-28)29(35-30)32-23-9-7-8-21-11-13-38(27(21)23)42(6,39)40/h7-10,12,14-15,19-20H,11,13,16-17H2,1-6H3,(H3,31,32,33,34,35)/t19-,20+.

What are the key properties of 2-N-[2-methoxy-5-methyl-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

2-N-[2-methoxy-5-methyl-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 590.75 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-methoxy-5-methyl-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 167014315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).